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CAS 58139-22-3 Loroglossin molecular structure lightbox
CAS RN: 58139-22-3

Loroglossin

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2 package records0 with current stock2 grade groups
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  • Product code: starshine_CAS58139-22-3
  • Purity/Analytical Methods: >99.0%
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58139-22-3 / bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2R,3S)-2,3-dihydroxy-2-(2-methylpropyl)butanedioate

Standard CAS: 58139-22-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
58139-22-3
Multi CAS
Yes
Molecular Formula
C34H46O18
Molecular Weight
742.700000
Exact Mass
742.268415
InChI
InChI=1S/C34H46O18/c1-16(2)11-34(46,33(45)48-15-18-5-9-20(10-6-18)50-32-28(42)26(40)24(38)22(13-36)52-32)29(43)30(44)47-14-17-3-7-19(8-4-17)49-31-27(41)25(39)23(37)21(12-35)51-31/h3-10,16,21-29,31-32,35-43,46H,11-15H2,1-2H3/t21-,22-,23-,24-,25+,26+,27-,28-,29-,31-,32-,34-/m1/s1
InChIKey
QABASLXUKXNHMC-PIFIRMJRSA-N

Computed Properties

Structural Parameters

Heavy atom count
52
Aromatic heavy atom count
12
Fraction Csp3
0.59
Rotatable bonds
15
H-bond acceptors
18
H-bond donors
10
Molar refractivity
171.68
TPSA
291.82

LogP / Solubility

WLOGP
-3.03
MLOGP
-2.6
XLogP3
-1.1
Consensus LogP
-2.24
Log S (ESOL)
-1.72
Class (ESOL)
Soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.77
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-9.4

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
10

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